(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-6-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 357408
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: n1c(noc1CN1[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2)c1ccccc1
• Canonical SMILES: Cc1nc[nH]c1CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C21H26N6O/c1-15-19(23-14-22-15)12-26-9-16-7-8-18(11-26)27(10-16)13-20-24-21(25-28-20)17-5-3-2-4-6-17/h2-6,14,16,18H,7-13H2,1H3,(H,22,23)/t16-,18+/m0/s1
• InChIKey: XJJBHSNOVWKRAT-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-6-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-6-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-6-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 14.055654
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0326353
• LogD (pH = 7.4): 1.5057243
• Log P: 2.2586997
• 摩尔折射率: 119.8628 cm^3
• 极化性: 42.054424 Å^3
• 极化表面积: 74.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.11
• 极化表面积: 74.08 Å^2
• 可自由旋转的化学键: 5